3,3-difluoro-5-(2-iodophenoxy)-9-(4-methylphenyl)-19-oxa-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene

C28H18BF2IN2O2 — CID 139251146

IUPAC3,3-difluoro-5-(2-iodophenoxy)-9-(4-methylphenyl)-19-oxa-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene
SMILESCc1ccc(C2=C3C=c4c(oc5ccccc45)=[N+]3[B-](F)(F)n3c(Oc4ccccc4I)ccc32)cc1
InChIInChI=1S/C28H18BF2IN2O2/c1-17-10-12-18(13-11-17)27-22-14-15-26(35-25-9-5-3-7-21(25)32)33(22)29(30,31)34-23(27)16-20-19-6-2-4-8-24(19)36-28(20)34/h2-16H,1H3
InChIKeyKJLZKYHYOJGYKR-UHFFFAOYSA-N
MW590.18 g/mol
LogP5.92
Rot. Bonds3

About 3,3-difluoro-5-(2-iodophenoxy)-9-(4-methylphenyl)-19-oxa-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene

3,3-difluoro-5-(2-iodophenoxy)-9-(4-methylphenyl)-19-oxa-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene (PubChem CID 139251146) has the molecular formula C28H18BF2IN2O2 and a molecular weight of 590.18 g/mol. Its IUPAC name is 3,3-difluoro-5-(2-iodophenoxy)-9-(4-methylphenyl)-19-oxa-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene.

Molecular Properties

Compound Name3,3-difluoro-5-(2-iodophenoxy)-9-(4-methylphenyl)-19-oxa-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene
PubChem CID139251146
Molecular FormulaC28H18BF2IN2O2
Molecular Weight590.18 g/mol
Exact Mass590.05
IUPAC Name3,3-difluoro-5-(2-iodophenoxy)-9-(4-methylphenyl)-19-oxa-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene
SMILESCc1ccc(C2=C3C=c4c(oc5ccccc45)=[N+]3[B-](F)(F)n3c(Oc4ccccc4I)ccc32)cc1
InChIInChI=1S/C28H18BF2IN2O2/c1-17-10-12-18(13-11-17)27-22-14-15-26(35-25-9-5-3-7-21(25)32)33(22)29(30,31)34-23(27)16-20-19-6-2-4-8-24(19)36-28(20)34/h2-16H,1H3
InChIKeyKJLZKYHYOJGYKR-UHFFFAOYSA-N
XLogP5.92
TPSA30.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.18
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-5-(2-iodophenoxy)-9-(4-methylphenyl)-19-oxa-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene?
The IUPAC name of 3,3-difluoro-5-(2-iodophenoxy)-9-(4-methylphenyl)-19-oxa-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene (CID 139251146) is 3,3-difluoro-5-(2-iodophenoxy)-9-(4-methylphenyl)-19-oxa-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene.
What is the SMILES notation for 3,3-difluoro-5-(2-iodophenoxy)-9-(4-methylphenyl)-19-oxa-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene?
The canonical SMILES for 3,3-difluoro-5-(2-iodophenoxy)-9-(4-methylphenyl)-19-oxa-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene is Cc1ccc(C2=C3C=c4c(oc5ccccc45)=[N+]3[B-](F)(F)n3c(Oc4ccccc4I)ccc32)cc1.
What is the InChIKey of 3,3-difluoro-5-(2-iodophenoxy)-9-(4-methylphenyl)-19-oxa-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene?
The InChIKey is KJLZKYHYOJGYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18BF2IN2O2/c1-17-10-12-18(13-11-17)27-22-14-15-26(35-25-9-5-3-7-21(25)32)33(22)29(30,31)34-23(27)16-20-19-6-2-4-8-24(19)36-28(20)34/h2-16H,1H3.
What are the key properties of 3,3-difluoro-5-(2-iodophenoxy)-9-(4-methylphenyl)-19-oxa-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene?
3,3-difluoro-5-(2-iodophenoxy)-9-(4-methylphenyl)-19-oxa-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene has a molecular weight of 590.18 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-5-(2-iodophenoxy)-9-(4-methylphenyl)-19-oxa-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene is sourced from PubChem (CID 139251146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).